GENERAL INFO

Title: 000090938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.162253724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1311 3.4272 -0.0119 3.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6810 -71.4577 -67.1496 -2.1728 0.0128 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -538.162254068 Eh
Zero-point correction 0.204415 Eh
Thermal correction to Energy 0.217645 Eh
Thermal correction to Enthalpy 0.218589 Eh
Thermal correction to Gibbs Free Energy 0.164953 Eh
Sum of electronic and zero-point Energies -537.957839 Eh
Sum of electronic and thermal Energies -537.944609 Eh
Sum of electronic and thermal Enthalpies -537.943665 Eh
Sum of electronic and thermal Free Energies -537.997301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 -3.4278 0.0099 3.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6872 -71.6954 -67.1495 2.5104 0.0048 0.0067

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